schrodinger.application.jaguar.macro_pka_validation module¶

Macro-pKa keywords input validation and specialized Exceptions

schrodinger.application.jaguar.macro_pka_validation.check_conflicts(kwd, all_keywords)¶

Raise Exception if keyword value is inconsistent with the other keywords. This is done in an adhoc case-by-case way.

Parameters

kwd (WorkflowKeyword) – reference Macro-pKa keyword
all_keywords (dict of WorkflowKeyword instances indexed by name) – all the other Macro-pKa keywords set

:raise WorkflowKeywordConflictError if conflicting values found. :return: True otherwise

schrodinger.application.jaguar.macro_pka_validation.validate_structures(spec)¶

Perform a check to ensure that charge/multiplicity are consistent.